3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
7.1293 0.6478 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 2.9935 0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -2.8748 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 -1.5104 -1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 0.4377 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9153 0.4104 -0.5217 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5869 -0.9026 -0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5869 -0.7417 0.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5295 0.6102 0.3351 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8271 -0.7604 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0791 0.4592 -0.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6224 1.6794 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -2.0394 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 -0.7891 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 -2.0891 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 1.5312 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5704 1.7534 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -0.8498 0.5176 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7083 0.6163 0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9061 1.7164 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 1.7608 -0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0998 0.2540 -2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -1.3055 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 -1.6672 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4712 -1.7944 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 1.2702 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 1.6425 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 -0.5817 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0419 0.3040 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -1.2717 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 -1.7899 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 -1.7542 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1388 2.8104 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 1.8248 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 0.5866 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 -0.5109 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1100 0.4470 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 2.5233 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 1.9906 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -1.9328 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -3.0210 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 -2.4160 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 -2.8773 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 1.1611 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 2.5364 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 2.5807 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 2.0041 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5161 0.8132 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 1.8726 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 2.6095 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 1.7406 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1655 -0.7875 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 0.7429 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 0.7091 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -1.7424 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -0.4665 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -2.0717 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -1.2157 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 -2.6762 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 -2.7832 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 0.8171 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 1.1906 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5712 2.3394 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 -0.0868 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 -1.5094 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3760 -0.2620 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 0.4827 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8194 -1.4657 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 -0.5392 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 -2.2086 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 -1.5574 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 -2.8224 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7668 -1.7765 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7028 3.7756 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0857 2.7260 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1980 2.8291 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6115 1.8449 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 1.0116 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1020 2.7654 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5272 0.1731 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1838 3.7160 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 -3.4708 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 80 1 0 0 0 0
2 21 1 0 0 0 0
2 81 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 25 2 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 24 1 0 0 0 0
18 28 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6bR,8aR,10R,11R,12aR,14aS,14bS)-10,11-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)13-10-20-27(5)11-8-19-26(3,4)23(32)18(31)16-29(19,7)21(27)9-12-28(20,6)22(30)17-25/h10,18-19,21-23,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/t18-,19+,21+,22+,23+,27+,28-,29+,30-/m1/s1
4.3 InChlKey
JMJVYEINATYJHM-KLXPJGLFSA-N
4.4 Canonical SMILES
CC1(CCC2(CC=C3C4(CCC5C(C(C(CC5(C4CCC3(C2C1)C)C)O)O)(C)C)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4(C2=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
